Information card for entry 1501644

Structure parameters

• Formula: C17 H26 N6 O2
• Calculated formula: C17 H26 N6 O2
• SMILES: n1c(nc(nc1N)c1cccnc1)N.OC(=O)CCCCCCCC
• Title of publication: Engineering Homologous Molecular Organization in 2D and 3D. Cocrystallization of Pyridyl-Substituted Diaminotriazines with Alkanecarboxylic Acids
• Authors of publication: Adam Duong; Marc-André Dubois; Thierry Maris; Valérie Métivaud; Ji-Hyun Yi; Antonio Nanci; Alain Rochefort; Wuest,James D
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2011
• Journal volume: 115
• Pages of publication: 12908 - 12919
• a: 10.3277 ± 0.0019 Å
• b: 13.405 ± 0.002 Å
• c: 13.648 ± 0.002 Å
• α: 92.13 ± 0.011°
• β: 106.824 ± 0.012°
• γ: 95.885 ± 0.012°
• Cell volume: 1794.6 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.087
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No